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Home> Encyclopedia >   /  Vitamins, Amino Acids and Coenzymes  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceutical  /  Pharmaceuticals and Biochemicals
RMWVZGDJPAKBDE-BOCFXHSMSA-N structure
RMWVZGDJPAKBDE-BOCFXHSMSA-N structure

RMWVZGDJPAKBDE-BOCFXHSMSA-N

Iupac Name:pyridine-3-carboxamide
CAS No.:98-92-0
Molecular Weight:122.127
1. Names and Identifiers
1.1 Name
RMWVZGDJPAKBDE-BOCFXHSMSA-N
1.2 CAS No.
98-92-0
1.3 CID
936
1.4 Molecular Formula
C23H24F3NO5 (isomer)
1.5 Inchi
InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
1.6 InChkey
DFPAKSUCGFBDDF-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC(=CN=C1)C(=O)N
1.8 Isomers Smiles
C1=CC(=CN=C1)C(=O)N
2. Properties
3.1 Melting point
128-131℃
3.1 Refractive index
1.466 (20 C)
3.1 Precise Quality
122.04800
3.1 PSA
55.98000
3.1 logP
0.88080
3. Safety and Handling
4.1 Symbol
GHS07;
4.1 Signal Word
Warning
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26;S36
4.1 Hazard Declaration
H315; H319; H335
4.1 RIDADR
25kgs
4.1 Caution Statement
P261-P305 + P351 + P338
4.1 WGK Germany
1
4.1 RTECS
QS3675000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Other Information
5.0 Uses
Labelled Triflusal. An analog of Aspirin; inhibits platelet aggregation. Antithrombotic.
6. Computational chemical data
  • Molecular Weight:122.127g/mol
  • Molecular Formula:C23H24F3NO5
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:122.048012819
  • Monoisotopic Mass:122.048012819
  • Complexity:114
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:56
  • Heavy Atom Count:9
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
7. Question & Answer
  • In the structure of NAD+, why does the nitrogen of pyridine bind covalently to the the first carbon of glucose while the anion stabilizing the nicotine amide ion is the phosphate group? In other words, why didn't NAD+ exist as an ionic salt between nicotine amide ion and phosphate ion in the nucleo...
  • There are two forms of vitamin B3. One form is niacin, the other is niacinamide. Niacinamide is found in many foods including yeast, meat, fish, milk, eggs, green vegetables, beans, and cereal grains. Niacinamide is also found in many vitamin B complex supplements with other B vitamins. Niacinamide...
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